Materials Data on Tc6BiO18 by Materials Project

Abstract

Tc6BiO18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Tc–O bond distances ranging from 1.87–1.95 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.86–2.02 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.87–2.05 Å. Bi3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.